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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(o-tolyl)propanoic acid
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(o-tolyl)propanoic acid ID: AN-29736
CAS:211637-75-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@@H](Cc1c(cccc1)C)C(=O)O	2761469
FORMULA: C25H23NO4
MASS: 401.4544
EXACT MASS: 401.1627082
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    2.6457     1.0000     0.0000 
   O   4    4.0000     2.6457     1.7320     0.0000 
   N   5    1.7320     1.7320     2.0000     2.6457     0.0000 
   C   6    1.7320     3.0000     4.0000     5.5678     3.4641     0.0000 
   C   7    2.0886     3.6779     4.6586     6.0881     3.7046     1.0000 
   C   8    2.6767     3.6779     4.6586     6.3141     4.3965     1.0001 
   C   9    3.0608     4.5663     5.5613     7.0483     4.7030     1.6180 
   C  10    3.3317     4.5663     5.5613     7.1701     5.0579     1.6180 
   C  11    1.0000     2.0000     3.0000     4.5826     2.6457     1.0000 
   C  12    2.0885     3.8195     4.7223     5.9335     3.3569     1.8587 
   C  13    3.2683     3.8195     4.7223     6.4441     4.8897     1.8588 
   C  14    3.8369     5.4539     6.4337     7.8301     5.3516     2.6083 
   C  15    4.3390     5.4539     6.4337     8.0880     6.0704     2.6083 
   C  16    3.1059     4.8370     5.7136     6.8293     4.2002     2.7661 
   C  17    4.2897     4.8370     5.7136     7.4428     5.9289     2.7661 
   C  18    3.8551     5.5701     6.5004     7.7318     5.1368     3.0556 
   C  19    4.7436     5.5701     6.5005     8.2110     6.4549     3.0557 
   C  20    2.6457     2.0000     1.7320     1.7320     1.0000     4.3589 
   C  21    3.4641     2.9999     2.6457     2.0000     1.7320     5.1961 
   C  22    1.0000     1.0000     1.7320     3.0000     1.0000     2.6457 
   C  23    4.3589     3.6055     2.9999     1.7320     2.6457     6.0827 
   C  24    5.1962     4.5826     4.0000     2.6458     3.4641     6.9282 
   C  25    3.0000     1.7320     1.0000     1.0000     1.7320     4.5826 
   C  26    4.5826     3.4641     2.6457     1.0000     3.0000     6.2450 
   C  27    6.0828     5.2915     4.5826     3.0000     4.3589     7.8102 
   C  28    5.2915     5.0000     4.5826     3.4641     3.6056     7.0000 
   C  29    5.5678     4.3589     3.4641     1.7320     4.0000     7.2111 
   C  30    6.2450     5.1961     4.3589     2.6457     4.5826     7.9372 
   H  31    1.2582     2.7741     3.7593     5.2279     2.9634     0.6200 
   H  32    1.0813     1.4332     2.4267     4.0630     2.4059     1.5967 
   H  33    1.5968     2.1944     3.1671     4.8385     3.1512     1.0812 
   H  34    3.1407     3.4169     4.2664     5.9978     4.6513     2.0230 
   H  35    1.7040     3.4168     4.2664     5.3864     2.7776     2.0229 
   H  36    4.7842     5.9928     6.9811     8.6126     6.5062     3.0736 
   H  37    4.4126     5.9928     6.9811     8.4119     5.9578     3.0736 
   H  38    3.3698     5.0756     5.8947     6.8775     4.2317     3.2869 
   H  39    4.7128     5.0757     5.8948     7.6259     6.2941     3.2870 
   H  40    4.4379     6.1613     7.0793     8.2651     5.6472     3.6740 
   H  41    5.3634     6.1613     7.0793     8.7968     7.0734     3.6741 
   H  42    2.6009     2.3716     2.2901     2.2901     0.8743     4.3318 
   H  43    3.1022     2.9561     2.8113     2.5068     1.4156     4.8211 
   H  44    3.8917     3.5888     3.2656     2.5068     2.1828     5.6147 
   H  45    1.8397     2.2901     2.6200     3.1408     0.6201     3.5192 
   H  46    4.2029     2.9435     2.0699     0.3800     2.7431     5.8142 
   H  47    6.6018     5.8808     5.1927     3.6200     4.8708     8.3333 
   H  48    4.6841     4.4738     4.1338     3.1995     3.0148     6.3869 
   H  49    5.4428     5.3370     5.0104     4.0130     3.8242     7.1150 
   H  50    5.9015     5.5456     5.0675     3.8121     4.2047     7.6141 
   H  51    5.8193     4.4726     3.5191     1.8397     4.3433     7.4070 
   H  52    6.8428     5.7414     4.8707     3.1407     5.1927     8.5255 
   H  53    3.1408     1.4158     0.6201     1.8397     2.6200     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6181     0.0000 
   C   9    0.9999     1.6181     0.0000 
   C  10    1.6180     1.0000     1.0000     0.0000 
   C  11    1.7820     1.7821     2.5876     2.5876     0.0000 
   C  12    1.0416     2.6437     1.7759     2.6082     2.2729     0.0000 
   C  13    2.6437     1.0416     2.6083     1.7760     2.2730     3.6489 
   C  14    1.7760     2.6437     1.0416     1.8587     3.5285     2.0693 
   C  15    2.6437     1.7760     1.8588     1.0417     3.5285     3.5958 
   C  16    1.8001     3.3792     2.0693     3.0556     3.3014     1.0415 
   C  17    3.3792     1.8001     3.0557     2.0694     3.3015     4.4192 
   C  18    2.0693     3.3792     1.8001     2.7661     3.8166     1.8001 
   C  19    3.3792     2.0693     2.7662     1.8002     3.8167     4.3972 
   C  20    4.6797     5.2445     5.6742     5.9716     3.4641     4.3566 
   C  21    5.3932     6.1232     6.3929     6.7871     4.3589     4.9168 
   C  22    3.0883     3.5129     4.0553     4.2636     1.7320     3.0121 
   C  23    6.3452     6.9764     7.3448     7.6904     5.1961     5.9065 
   C  24    7.1027     7.8523     8.1006     8.5175     6.0828     6.5637 
   C  25    5.0881     5.3565     6.0499     6.1914     3.6055     4.9493 
   C  26    6.6521     7.0609     7.6388     7.8623     5.2915     6.3563 
   C  27    8.0389     8.7083     9.0386     9.4141     6.9282     7.5361 
   C  28    7.0327     7.9670     8.0134     8.5367     6.2450     6.3692 
   C  29    7.6437     8.0020     8.6272     8.8257     6.2450     7.3562 
   C  30    8.2833     8.7762     9.2791     9.5550     7.0000     7.8936 
   H  31    0.9064     1.6154     1.8211     2.1026     0.9063     1.4226 
   H  32    2.3986     2.2510     3.2016     3.1346     0.6200     2.8114 
   H  33    2.0508     1.4934     2.6728     2.4336     0.6200     2.7361 
   H  34    2.9362     1.4558     3.0736     2.3299     2.1494     3.8790 
   H  35    1.4558     2.9362     2.3299     3.0735     2.1494     0.6200 
   H  36    2.9362     2.3300     2.0231     1.4559     4.0335     3.7989 
   H  37    2.3300     2.9362     1.4559     2.0230     4.0335     2.6893 
   H  38    2.3594     3.9632     2.6893     3.6741     3.7134     1.4558 
   H  39    3.9632     2.3594     3.6742     2.6894     3.7135     4.9986 
   H  40    2.6892     3.9631     2.3593     3.2868     4.4332     2.3593 
   H  41    3.9631     2.6892     3.2869     2.3594     4.4332     4.9675 
   H  42    4.5201     5.2701     5.5199     5.9167     3.5192     4.0700 
   H  43    4.9296     5.7789     5.9251     6.3818     4.0507     4.3852 
   H  44    5.7228     6.5677     6.7168     7.1786     4.8280     5.1526 
   H  45    3.5883     4.4965     4.5839     5.0547     2.8292     3.0779 
   H  46    6.2897     6.5900     7.2621     7.4249     4.8399     6.0783 
   H  47    8.5185     9.2473     9.5162     9.9278     7.4716     7.9686 
   H  48    6.4127     7.3575     7.3935     7.9186     5.6450     5.7540 
   H  49    7.0605     8.0994     8.0217     8.6071     6.4221     6.3254 
   H  50    7.6527     8.5779     8.6332     9.1549     6.8484     6.9851 
   H  51    7.9072     8.1481     8.8761     9.0097     6.4222     7.6914 
   H  52    8.8897     9.3506     9.8840    10.1435     7.5792     8.5108 
   H  53    5.0794     4.9054     5.9400     5.8489     3.3533     5.2292 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.5958     0.0000 
   C  15    2.0693     2.3699     0.0000 
   C  16    4.4192     1.8002     3.9012     0.0000 
   C  17    1.0415     3.9012     1.8002     5.0547     0.0000 
   C  18    4.3972     1.0416     3.3968     1.0417     4.8354     0.0000 
   C  19    1.8001     3.3968     1.0416     4.8354     1.0417     4.4109 
   C  20    5.6232     6.3472     6.9640     5.1855     6.6633     6.1332 
   C  21    6.5678     6.9684     7.8021     5.6246     7.6093     6.6265 
   C  22    3.9234     4.8341     5.2415     3.9868     4.9649     4.8053 
   C  23    7.3380     7.9502     8.6902     6.6246     8.3755     7.6250 
   C  24    8.2682     8.6300     9.5340     7.1855     9.3087     8.2119 
   C  25    5.5512     6.8310     7.1252     5.8644     6.5686     6.7491 
   C  26    7.2830     8.3416     8.8199     7.1685     8.3004     8.1287 
   C  27    9.0595     9.5981    10.4184     8.1780    10.0946     9.2014 
   C  28    8.4951     8.4321     9.5721     6.8651     9.5344     7.9058 
   C  29    8.1703     9.3396     9.7693     8.1630     9.1731     9.1272 
   C  30    9.0149     9.9247    10.5268     8.6245    10.0323     9.6229 
   H  31    2.4608     2.6808     3.1313     2.4241     3.3854     2.9112 
   H  32    2.5212     4.1485     4.0255     3.8511     3.5619     4.4177 
   H  33    1.7409     3.6832     3.2668     3.7300     2.7822     4.1198 
   H  34    0.6200     4.0933     2.6893     4.7361     1.4558     4.8261 
   H  35    3.8790     2.6893     4.0933     1.4558     4.7361     2.3594 
   H  36    2.6893     2.2495     0.6200     3.9421     2.3594     3.2898 
   H  37    3.7989     0.6200     2.2495     2.3594     3.9421     1.4558 
   H  38    4.9986     2.3594     4.5187     0.6200     5.6622     1.4559 
   H  39    1.4558     4.5187     2.3594     5.6622     0.6200     5.4554 
   H  40    4.9675     1.4559     3.8119     1.4559     5.3471     0.6200 
   H  41    2.3593     3.8119     1.4559     5.3471     1.4559     4.8461 
   H  42    5.7553     6.1105     6.9349     4.8211     6.7957     5.8052 
   H  43    6.3038     6.4491     7.4102     5.0495     7.3421     6.0625 
   H  44    7.0686     7.2206     8.2064     5.7721     8.1090     6.7969 
   H  45    5.1022     5.1295     6.0882     3.8229     6.1281     4.8053 
   H  46    6.7578     8.0136     8.3596     6.9432     7.7647     7.8700 
   H  47    9.6280    10.0368    10.9408     8.5620    10.6656     9.5944 
   H  48    7.9023     7.8188     8.9548     6.2676     8.9400     7.3068 
   H  49    8.6908     8.3673     9.6478     6.7337     9.7235     7.7747 
   H  50    9.0915     9.0463    10.1897     7.4663    10.1319     8.5076 
   H  51    8.2389     9.6336     9.9233     8.5388     9.2192     9.4789 
   H  52    9.5600    10.5388    11.1076     9.2445    10.5700    10.2424 
   H  53    4.8400     6.8534     6.6652     6.2386     5.7872     6.9857 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.2730     0.0000 
   C  21    8.1750     1.0000     0.0000 
   C  22    5.5436     1.7320     2.6457     0.0000 
   C  23    9.0034     1.7320     1.0000     3.4641     0.0000 
   C  24    9.8993     2.6458     1.7321     4.3589     1.0001     0.0000 
   C  25    7.2932     1.0000     1.7320     2.0000     2.0000     3.0000 
   C  26    9.0197     2.0000     1.7320     3.6055     1.0000     1.7321 
   C  27   10.7343     3.4641     2.6458     5.1962     1.7321     1.0000 
   C  28   10.0350     3.0000     2.0000     4.5826     1.7321     1.0000 
   C  29    9.9290     3.0000     2.6457     4.5826     1.7320     2.0000 
   C  30   10.7480     3.6055     3.0000     5.2915     2.0000     1.7321 
   H  31    3.6536     3.9011     4.6883     2.2406     5.6051     6.4171 
   H  32    4.2006     3.1022     4.0507     1.4156     4.8211     5.7470 
   H  33    3.4040     3.8917     4.8281     2.1829     5.6148     6.5339 
   H  34    2.3594     5.3068     6.2774     3.6594     6.9952     7.9484 
   H  35    4.8261     3.7739     4.3042     2.5359     5.2965     5.9445 
   H  36    1.4558     7.4265     8.2324     5.7194     9.1430     9.9607 
   H  37    3.2898     6.9511     7.5842     5.4123     8.5640     9.2490 
   H  38    5.4554     5.1859     5.5190     4.1643     6.5150     7.0008 
   H  39    1.4559     6.9715     7.9386     5.3100     8.6607     9.6140 
   H  40    4.8461     6.6367     7.0772     5.3711     8.0772     8.6188 
   H  41    0.6200     7.8859     8.7920     6.1580     9.6153    10.5151 
   H  42    7.3293     0.6201     0.8743     1.8397     1.8397     2.6008 
   H  43    7.8451     1.0813     0.6200     2.4059     1.5967     2.1829 
   H  44    8.6316     1.5967     0.6200     3.1512     1.0813     1.4156 
   H  45    6.5657     1.4158     1.8397     1.4158     2.8292     3.5191 
   H  46    8.5136     1.7732     1.8396     3.2069     1.4157     2.2901 
   H  47   11.2849     4.0130     3.1408     5.7415     2.2901     1.4158 
   H  48    9.4263     2.4825     1.4956     4.0018     1.5201     1.1766 
   H  49   10.1677     3.3533     2.3716     4.8212     2.2901     1.6199 
   H  50   10.6449     3.5505     2.5558     5.1724     2.1115     1.1766 
   H  51   10.0196     3.3533     3.1407     4.8212     2.2900     2.6200 
   H  52   11.3061     4.2100     3.6200     5.8808     2.6200     2.2901 
   H  53    6.6380     2.2901     3.1408     2.2901     3.3533     4.3434 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    3.6056     2.0000     0.0000 
   C  28    3.6055     2.6458     1.7320     0.0000 
   C  29    2.6457     1.0000     1.7321     3.0000     0.0000 
   C  30    3.4641     1.7320     1.0001     2.6458     1.0000     0.0000 
   H  31    4.2301     5.8389     7.3223     6.4423     6.8213     7.5027 
   H  32    3.1102     4.8263     6.5470     5.9981     5.7557     6.5507 
   H  33    3.8982     5.6193     7.3422     6.7558     6.5415     7.3455 
   H  34    5.1426     6.8714     8.7008     8.2397     7.7294     8.6016 
   H  35    4.4143     5.7704     6.9184     5.7527     6.7694     7.2875 
   H  36    7.6390     9.3165    10.8645     9.9505    10.2771    11.0108 
   H  37    7.4120     8.9421    10.2160     9.0512     9.9390    10.5350 
   H  38    5.9425     7.1320     7.9998     6.6024     8.1149     8.5099 
   H  39    6.7947     8.5190    10.3641     9.8926     9.3574    10.2460 
   H  40    7.2910     8.6229     9.6145     8.2566     9.6181    10.0772 
   H  41    7.8885     9.6175    11.3456    10.6548    10.5191    11.3474 
   H  42    1.6200     2.3716     3.5191     2.7430     3.3533     3.8242 
   H  43    2.0295     2.3451     3.1512     2.1943     3.2657     3.5889 
   H  44    2.3451     2.0296     2.4060     1.4332     2.8114     2.9561 
   H  45    2.2901     3.3533     4.4726     3.4849     4.3433     4.8212 
   H  46    1.2347     0.6200     2.6200     3.1408     1.4158     2.2900 
   H  47    4.2100     2.6200     0.6200     1.8397     2.2901     1.4158 
   H  48    3.1879     2.5121     2.1115     0.6201     3.0635     2.9084 
   H  49    4.0601     3.2380     2.2900     0.6200     3.6200     3.2380 
   H  50    4.0750     2.9083     1.5200     0.6200     3.0634     2.5121 
   H  51    2.8292     1.4158     2.2901     3.6200     0.6200     1.4157 
   H  52    4.0130     2.2901     1.4158     3.1408     1.4158     0.6200 
   H  53    1.4158     2.8292     4.8213     5.0105     3.5192     4.4726 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.5091     0.0000 
   H  33    1.3136     0.7971     0.0000 
   H  34    2.5620     2.2455     1.5448     0.0000 
   H  35    1.4574     2.5974     2.7006     4.0183     0.0000 
   H  36    3.5441     4.5599     3.8218     3.3093     4.3451     0.0000 
   H  37    3.2219     4.6507     4.1250     4.3451     3.3093     1.9731 
   H  38    2.8784     4.2220     4.1918     5.2874     1.6658     4.5445 
   H  39    3.8999     3.8946     3.1494     1.6658     5.2874     2.8788 
   H  40    3.5272     5.0315     4.7397     5.4158     2.8787     3.6205 
   H  41    4.2694     4.8057     4.0087     2.8787     5.4158     1.6658 
   H  42    3.8164     3.2553     4.0149     5.4983     3.4635     7.3602 
   H  43    4.2798     3.8190     4.5664     6.0643     3.7672     7.8129 
   H  44    5.0765     4.5664     5.3282     6.8069     4.5329     8.6098 
   H  45    2.9576     2.7170     3.3947     4.9319     2.4674     6.4784 
   H  46    5.4466     4.3418     5.1263     6.3254     5.5141     8.8734 
   H  47    7.8290     7.1101     7.9028     9.2822     7.3488    11.3730 
   H  48    5.8259     5.4165     6.1655     7.6612     5.1367     9.3310 
   H  49    6.5352     6.2298     6.9624     8.4747     5.7190     9.9945 
   H  50    7.0593     6.5867     7.3510     8.8238     6.3694    10.5700 
   H  51    7.0578     5.8977     6.6669     7.7656     7.1204    10.4513 
   H  52    8.1010     7.1158     7.9079     9.1312     7.9057    11.5988 
   H  53    4.1732     2.7467     3.4185     4.3316     4.8039     7.2350 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8788     0.0000 
   H  39    4.5445     6.2667     0.0000 
   H  40    1.6658     1.6657     5.9661     0.0000 
   H  41    3.6205     5.9661     1.6657     5.2371     0.0000 
   H  42    6.7244     4.7621     7.1496     6.2769     7.9477     0.0000 
   H  43    7.0677     4.9210     7.7096     6.4974     8.4647     0.5869 
   H  44    7.8401     5.6011     8.4610     7.2090     9.2508     1.3133 
   H  45    5.7460     3.7831     6.5384     5.2788     7.1855     1.0000 
   H  46    8.6035     6.9584     7.9623     8.3888     9.1044     2.2701 
   H  47   10.6563     8.3482    10.9471     9.9834    11.8986     4.0130 
   H  48    8.4382     6.0217     9.3084     7.6694    10.0462     2.1649 
   H  49    8.9825     6.4215    10.1112     8.0861    10.7872     2.9999 
   H  50    9.6651     7.1896    10.4808     8.8481    11.2646     3.3362 
   H  51   10.2231     8.5262     9.3635     9.9891    10.5972     3.7759 
   H  52   11.1481     9.1287    10.7655    10.6972    11.9014     4.4422 
   H  53    7.3800     6.4493     5.9045     7.5757     7.1949     2.8737 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7970     0.0000 
   H  45    1.3414     2.1354     0.0000 
   H  46    2.3980     2.2860     3.1864     0.0000 
   H  47    3.5955     2.8162     4.9340     3.2400     0.0000 
   H  48    1.5992     0.8859     2.8693     2.9170     2.3471     0.0000 
   H  49    2.4187     1.7577     3.6055     3.7058     2.2901     0.8768 
   H  50    2.8002     2.0229     4.1017     3.4624     1.4245     1.2400 
   H  51    3.7574     3.3700     4.7432     1.6200     2.8059     3.6727 
   H  52    4.2079     3.5651     5.4400     2.8059     1.6200     3.4625 
   H  53    3.3700     3.7574     3.2401     2.2146     5.4400     4.6036 

              H  49      H  50      H  51      H  52      H  53
              -------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    4.2400     3.6727     0.0000 
   H  52    3.7058     2.9171     1.6199     0.0000 
   H  53    5.4752     5.4575     3.4641     4.9340     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406185
   O   2   -0.2264674289
   O   3   -0.4793190551
   O   4   -0.2489011775
   N   5   -0.2675964432
   C   6    0.0445939908
   C   7   -0.0290049350
   C   8   -0.0290049350
   C   9   -0.0137372205
   C  10   -0.0137372205
   C  11    0.1048365876
   C  12   -0.0573036677
   C  13   -0.0573036677
   C  14   -0.0537412211
   C  15   -0.0537412211
   C  16   -0.0614457661
   C  17   -0.0614457661
   C  18   -0.0611669520
   C  19   -0.0611669520
   C  20    0.1269940192
   C  21    0.0015568913
   C  22    0.4009566619
   C  23   -0.0421663736
   C  24   -0.0472002042
   C  25    0.3256789297
   C  26   -0.0582514775
   C  27   -0.0585789557
   C  28   -0.0394505170
   C  29   -0.0614841737
   C  30   -0.0614935445
   H  31    0.0430859789
   H  32    0.0707292460
   H  33    0.0707292460
   H  34    0.0620668707
   H  35    0.0620668707
   H  36    0.0623704729
   H  37    0.0623704729
   H  38    0.0617671145
   H  39    0.0617671145
   H  40    0.0617762859
   H  41    0.0617762859
   H  42    0.0618497785
   H  43    0.0336608425
   H  44    0.0336608425
   H  45    0.1528574191
   H  46    0.0620379059
   H  47    0.0620283529
   H  48    0.0277616689
   H  49    0.0277616689
   H  50    0.0277616689
   H  51    0.0617666527
   H  52    0.0617665413
   H  53    0.2951131130


BOND ANGLES
  11    1   22   C3   O3   C2    120.001
  25    3   53   C2   O3   HO    120.002
  20    5   22   C3  Nam   C2    120.001
  20    5   45   C3  Nam   HC    119.997
  22    5   45   C2  Nam   HC    120.002
   7    6    8  Car   C3  Car    108.001
   7    6   11  Car   C3   C3    126.001
   7    6   31  Car   C3   HC     63.004
   8    6   11  Car   C3   C3    125.998
   8    6   31  Car   C3   HC    171.005
  11    6   31   C3   C3   HC     62.997
   6    7    9   C3  Car  Car    108.001
   6    7   12   C3  Car  Car    131.118
   9    7   12  Car  Car  Car    120.881
   6    8   10   C3  Car  Car    107.992
   6    8   13   C3  Car  Car    131.121
  10    8   13  Car  Car  Car    120.886
   7    9   10  Car  Car  Car    108.000
   7    9   14  Car  Car  Car    120.889
  10    9   14  Car  Car  Car    131.111
   8   10    9  Car  Car  Car    108.006
   8   10   15  Car  Car  Car    120.879
   9   10   15  Car  Car  Car    131.116
   1   11    6   O3   C3   C3    120.001
   1   11   32   O3   C3   HC     80.004
   1   11   33   O3   C3   HC    160.002
   6   11   32   C3   C3   HC    159.996
   6   11   33   C3   C3   HC     79.997
  32   11   33   HC   C3   HC     79.999
   7   12   16  Car  Car  Car    119.563
   7   12   35  Car  Car   HC    120.211
  16   12   35  Car  Car   HC    120.226
   8   13   17  Car  Car  Car    119.563
   8   13   34  Car  Car   HC    120.211
  17   13   34  Car  Car   HC    120.226
   9   14   18  Car  Car  Car    119.553
   9   14   37  Car  Car   HC    120.226
  18   14   37  Car  Car   HC    120.221
  10   15   19  Car  Car  Car    119.558
  10   15   36  Car  Car   HC    120.222
  19   15   36  Car  Car   HC    120.221
  12   16   18  Car  Car  Car    119.556
  12   16   38  Car  Car   HC    120.227
  18   16   38  Car  Car   HC    120.216
  13   17   19  Car  Car  Car    119.556
  13   17   39  Car  Car   HC    120.227
  19   17   39  Car  Car   HC    120.216
  14   18   16  Car  Car  Car    119.558
  14   18   40  Car  Car   HC    120.225
  16   18   40  Car  Car   HC    120.217
  15   19   17  Car  Car  Car    119.558
  15   19   41  Car  Car   HC    120.225
  17   19   41  Car  Car   HC    120.217
   5   20   21  Nam   C3   C3    120.001
   5   20   25  Nam   C3   C2    120.001
   5   20   42  Nam   C3   HC     60.003
  21   20   25   C3   C3   C2    119.999
  21   20   42   C3   C3   HC     59.998
  25   20   42   C2   C3   HC    179.974
  20   21   23   C3   C3  Car    120.001
  20   21   43   C3   C3   HC     80.004
  20   21   44   C3   C3   HC    159.993
  23   21   43  Car   C3   HC    159.996
  23   21   44  Car   C3   HC     80.006
  43   21   44   HC   C3   HC     79.990
   1   22    2   O3   C2   O2    120.001
   1   22    5   O3   C2  Nam    120.001
   2   22    5   O2   C2  Nam    119.999
  21   23   24   C3  Car  Car    119.998
  21   23   26   C3  Car  Car    120.001
  24   23   26  Car  Car  Car    120.001
  23   24   27  Car  Car  Car    119.998
  23   24   28  Car  Car   C3    120.001
  27   24   28  Car  Car   C3    120.001
   3   25    4   O3   C2   O2    120.001
   3   25   20   O3   C2   C3    119.999
   4   25   20   O2   C2   C3    120.001
  23   26   29  Car  Car  Car    120.001
  23   26   46  Car  Car   HC    119.998
  29   26   46  Car  Car   HC    120.002
  24   27   30  Car  Car  Car    119.998
  24   27   47  Car  Car   HC    120.002
  30   27   47  Car  Car   HC    120.000
  24   28   48  Car   C3   HC     90.004
  24   28   49  Car   C3   HC    179.974
  24   28   50  Car   C3   HC     90.001
  48   28   49   HC   C3   HC     89.995
  48   28   50   HC   C3   HC    179.974
  49   28   50   HC   C3   HC     90.000
  26   29   30  Car  Car  Car    120.001
  26   29   51  Car  Car   HC    120.002
  30   29   51  Car  Car   HC    119.998
  27   30   29  Car  Car  Car    120.001
  27   30   52  Car  Car   HC    119.998
  29   30   52  Car  Car   HC    120.001


TORSION ANGLES
  22    1   11    6    179.974
  22    1   11   32      0.026
  22    1   11   33      0.026
  11    1   22    2      0.026
  11    1   22    5    179.974
  53    3   25    4      0.026
  53    3   25   20    179.974
  21   20    5   22    179.974
  21   20    5   45      0.026
  25   20    5   22      0.026
  25   20    5   45    179.974
  42   20    5   22    179.974
  42   20    5   45      0.026
  20    5   22    1    179.974
  20    5   22    2      0.026
  45    5   22    1      0.026
  45    5   22    2    179.974
   8    6    7    9      0.026
   8    6    7   12    179.974
  11    6    7    9    179.974
  11    6    7   12      0.026
  31    6    7    9    179.974
  31    6    7   12      0.026
   7    6    8   10      0.026
   7    6    8   13    179.974
  11    6    8   10    179.974
  11    6    8   13      0.026
  31    6    8   10      0.026
  31    6    8   13    179.974
   7    6   11    1      0.026
   7    6   11   32    179.974
   7    6   11   33    179.974
   8    6   11    1    179.974
   8    6   11   32      0.026
   8    6   11   33      0.026
  31    6   11    1      0.026
  31    6   11   32    179.974
  31    6   11   33    179.974
   6    7    9   10      0.026
   6    7    9   14    179.974
  12    7    9   10    179.974
  12    7    9   14      0.026
   6    7   12   16    179.974
   6    7   12   35      0.026
   9    7   12   16      0.026
   9    7   12   35    179.974
   6    8   10    9      0.026
   6    8   10   15    179.974
  13    8   10    9    179.974
  13    8   10   15      0.026
   6    8   13   17    179.974
   6    8   13   34      0.026
  10    8   13   17      0.026
  10    8   13   34    179.974
   7    9   10    8      0.026
   7    9   10   15    179.974
  14    9   10    8    179.974
  14    9   10   15      0.026
   7    9   14   18      0.026
   7    9   14   37    179.974
  10    9   14   18    179.974
  10    9   14   37      0.026
   8   10   15   19      0.026
   8   10   15   36    179.974
   9   10   15   19    179.974
   9   10   15   36      0.026
   7   12   16   18      0.026
   7   12   16   38    179.974
  35   12   16   18    179.974
  35   12   16   38      0.026
   8   13   17   19      0.026
   8   13   17   39    179.974
  34   13   17   19    179.974
  34   13   17   39      0.026
   9   14   18   16      0.026
   9   14   18   40    179.974
  37   14   18   16    179.974
  37   14   18   40      0.026
  10   15   19   17      0.026
  10   15   19   41    179.974
  36   15   19   17    179.974
  36   15   19   41      0.026
  12   16   18   14      0.026
  12   16   18   40    179.974
  38   16   18   14    179.974
  38   16   18   40      0.026
  13   17   19   15      0.026
  13   17   19   41    179.974
  39   17   19   15    179.974
  39   17   19   41      0.026
   5   20   21   23    179.974
   5   20   21   43      0.026
   5   20   21   44      0.026
  25   20   21   23      0.026
  25   20   21   43    179.974
  25   20   21   44    179.974
  42   20   21   23    179.974
  42   20   21   43      0.026
  42   20   21   44      0.026
   5   20   25    3      0.026
   5   20   25    4    179.974
  21   20   25    3    179.974
  21   20   25    4      0.026
  42   20   25    3    179.974
  42   20   25    4      0.026
  20   21   23   24    179.974
  20   21   23   26      0.026
  43   21   23   24      0.026
  43   21   23   26    179.974
  44   21   23   24      0.026
  44   21   23   26    179.974
  21   23   24   27    179.974
  21   23   24   28      0.026
  26   23   24   27      0.026
  26   23   24   28    179.974
  21   23   26   29    179.974
  21   23   26   46      0.026
  24   23   26   29      0.026
  24   23   26   46    179.974
  23   24   27   30      0.026
  23   24   27   47    179.974
  28   24   27   30    179.974
  28   24   27   47      0.026
  23   24   28   48      0.026
  23   24   28   49      0.026
  23   24   28   50    179.974
  27   24   28   48    179.974
  27   24   28   49    179.974
  27   24   28   50      0.026
  23   26   29   30      0.026
  23   26   29   51    179.974
  46   26   29   30    179.974
  46   26   29   51      0.026
  24   27   30   29      0.026
  24   27   30   52    179.974
  47   27   30   29    179.974
  47   27   30   52      0.026
  26   29   30   27      0.026
  26   29   30   52    179.974
  51   29   30   27    179.974
  51   29   30   52      0.026


CHIRAL ATOMS
  51   29   30   52      0.026